smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[N@H+](CC)C1CCC(CC)CC1 ZINC000001187557 642817590 /nfs/dbraw/zinc/81/75/90/642817590.db2.gz YXSLQAJHJJWNEK-UHFFFAOYSA-N 1 1 209.377 3.853 50 30 BHEAMO C=CC[NH+]1Cc2ccccc2-c2ccccc2C1 ZINC000001481977 166361200 /nfs/dbraw/zinc/36/12/00/166361200.db2.gz NYGHGTMKALXFIA-UHFFFAOYSA-N 1 1 235.330 3.855 50 30 in-man BHEAMO CCCCc1ccc(NC2=[NH+]CCCS2)cc1 ZINC000003885693 169019302 /nfs/dbraw/zinc/01/93/02/169019302.db2.gz PXOMUSMGYFLSLS-UHFFFAOYSA-N 1 1 248.395 3.743 50 30 BHEAMO C=C(C)C[N@H+](CC)Cc1ccc(Cl)cc1 ZINC000004551305 342890973 /nfs/dbraw/zinc/89/09/73/342890973.db2.gz DFKNBVBGJFYSKG-UHFFFAOYSA-N 1 1 223.747 3.738 50 30 BHEAMO C=C(C)C[N@H+](CC)Cc1ccc(CC)cc1 ZINC000004590323 188051821 /nfs/dbraw/zinc/05/18/21/188051821.db2.gz IXOHFKYFRHYLCB-UHFFFAOYSA-N 1 1 217.356 3.647 50 30 BHEAMO C=CCOc1ccccc1C[N@@H+]1CCCC[C@@H]1C ZINC000004988087 386793996 /nfs/dbraw/zinc/79/39/96/386793996.db2.gz SSCVMDGWZQUQIC-AWEZNQCLSA-N 1 1 245.366 3.626 50 30 BHEAMO C/[NH+]=C1/CC(SC)=C1c1ccc(C)cc1 ZINC000013111849 188104978 /nfs/dbraw/zinc/10/49/78/188104978.db2.gz IKUJGDWEHZXUNZ-KAMYIIQDSA-N 1 1 217.337 3.544 50 30 BHEAMO C=C(C)C[N@H+](CC)Cc1c(F)cccc1Cl ZINC000023002852 356626770 /nfs/dbraw/zinc/62/67/70/356626770.db2.gz KZNYKZPETJLSIL-UHFFFAOYSA-N 1 1 241.737 3.877 50 30 BHEAMO C=C(C)C[N@@H+](CC)Cc1c(F)cccc1Cl ZINC000023002852 356626766 /nfs/dbraw/zinc/62/67/66/356626766.db2.gz KZNYKZPETJLSIL-UHFFFAOYSA-N 1 1 241.737 3.877 50 30 BHEAMO C=C(C)C[N@@H+](CC)C/C=C/c1ccccc1OC ZINC000023281795 387017104 /nfs/dbraw/zinc/01/71/04/387017104.db2.gz AQUNDZDCRLWAJT-CSKARUKUSA-N 1 1 245.366 3.606 50 30 BHEAMO C=C(C)C[N@H+](CC)Cc1ccc(OC)c(C)c1C ZINC000023281902 356635487 /nfs/dbraw/zinc/63/54/87/356635487.db2.gz RVMGOXYTNHCUJM-UHFFFAOYSA-N 1 1 247.382 3.710 50 30 BHEAMO C=C1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000038302584 188177440 /nfs/dbraw/zinc/17/74/40/188177440.db2.gz KHPQTAVKWSGAOL-UHFFFAOYSA-N 1 1 235.330 3.648 50 30 BHEAMO N#Cc1ccc(Nc2cc[nH+]c3ccccc23)cc1 ZINC000041055578 388431184 /nfs/dbraw/zinc/43/11/84/388431184.db2.gz CJBONXLCGWOZKU-UHFFFAOYSA-N 1 1 245.285 3.850 50 30 BHEAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCCCCCC#N ZINC000044125922 177116399 /nfs/dbraw/zinc/11/63/99/177116399.db2.gz BKUYXTAQDRRERJ-OKILXGFUSA-N 1 1 222.376 3.723 50 30 BHEAMO C=CC[N@H+](Cc1ccc(F)cc1)C1CCCC1 ZINC000048288832 166345574 /nfs/dbraw/zinc/34/55/74/166345574.db2.gz YYUOXDUTYOTKMZ-UHFFFAOYSA-N 1 1 233.330 3.756 50 30 BHEAMO C=C(C)C[N@H+](CC)Cc1ccc(Cl)s1 ZINC000048343593 188152463 /nfs/dbraw/zinc/15/24/63/188152463.db2.gz RHTADUKNFVVSIB-UHFFFAOYSA-N 1 1 229.776 3.800 50 30 BHEAMO C[N@@H+](CCCC#N)Cc1csc2ccccc12 ZINC000051853499 386032747 /nfs/dbraw/zinc/03/27/47/386032747.db2.gz MDJKRVBUWKXVEZ-UHFFFAOYSA-N 1 1 244.363 3.637 50 30 BHEAMO CC[N@@H+](CCCC#N)Cc1ccc(Cl)s1 ZINC000053096475 387513176 /nfs/dbraw/zinc/51/31/76/387513176.db2.gz MULVSRSGBSKPLE-UHFFFAOYSA-N 1 1 242.775 3.527 50 30 BHEAMO C=C(C)C[N@H+](CC)[C@@H](C)c1ccc(C#N)cc1 ZINC000054340528 188049028 /nfs/dbraw/zinc/04/90/28/188049028.db2.gz KZEWJBSQWBWWPY-ZDUSSCGKSA-N 1 1 228.339 3.517 50 30 BHEAMO C=C(C)C[N@H+](CC)[C@H](C)c1ccc(C#N)cc1 ZINC000054340531 387518704 /nfs/dbraw/zinc/51/87/04/387518704.db2.gz KZEWJBSQWBWWPY-CYBMUJFWSA-N 1 1 228.339 3.517 50 30 BHEAMO N#CCCCC[N@H+]1CCC[C@]2(CC=CCC2)C1 ZINC000071907881 384671477 /nfs/dbraw/zinc/67/14/77/384671477.db2.gz HQIDNCZZAKDBRL-OAHLLOKOSA-N 1 1 232.371 3.503 50 30 BHEAMO N#CCCCC[N@H+]1CCC[C@@]2(CC=CCC2)C1 ZINC000071907882 384155028 /nfs/dbraw/zinc/15/50/28/384155028.db2.gz HQIDNCZZAKDBRL-HNNXBMFYSA-N 1 1 232.371 3.503 50 30 BHEAMO CC(C)(C#N)CC[N@H+]1CCC[C@@H]1c1cccs1 ZINC000071922471 384278177 /nfs/dbraw/zinc/27/81/77/384278177.db2.gz NIJGJALLISSJCP-GFCCVEGCSA-N 1 1 248.395 3.825 50 30 BHEAMO CC(C)(C#N)CC[N@H+]1CCC[C@H]1c1cccs1 ZINC000071922472 384807020 /nfs/dbraw/zinc/80/70/20/384807020.db2.gz NIJGJALLISSJCP-LBPRGKRZSA-N 1 1 248.395 3.825 50 30 BHEAMO C[C@@H]1CC[N@@H+](CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184605 176168443 /nfs/dbraw/zinc/16/84/43/176168443.db2.gz PGNDDXXMKVKLAB-KGLIPLIRSA-N 1 1 246.354 3.746 50 30 BHEAMO C[C@H]1CC[N@@H+](CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184606 384698146 /nfs/dbraw/zinc/69/81/46/384698146.db2.gz PGNDDXXMKVKLAB-KBPBESRZSA-N 1 1 246.354 3.746 50 30 BHEAMO C=C(C)C[N@H+](Cc1ccccc1)CC1CCC1 ZINC000084670790 388080530 /nfs/dbraw/zinc/08/05/30/388080530.db2.gz GVFMICONHVWJRH-UHFFFAOYSA-N 1 1 229.367 3.865 50 30 BHEAMO C#CC[N@H+](C)[C@@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851600 386550044 /nfs/dbraw/zinc/55/00/44/386550044.db2.gz XTDOGFQXAAXMAB-AWEZNQCLSA-N 1 1 241.378 3.970 50 30 BHEAMO C#CC[N@H+](C)[C@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851601 166160207 /nfs/dbraw/zinc/16/02/07/166160207.db2.gz XTDOGFQXAAXMAB-CQSZACIVSA-N 1 1 241.378 3.970 50 30 BHEAMO CCCCCCCCC[N@@H+](CC)CCN(C)C ZINC000101366878 398319166 /nfs/dbraw/zinc/31/91/66/398319166.db2.gz WDEIQJREMQHKSX-UHFFFAOYSA-N 1 1 242.451 3.621 50 30 BHEAMO C/[NH+]=C1\CC(SC)=C1c1ccc(C)cc1 ZINC000101489363 384673958 /nfs/dbraw/zinc/67/39/58/384673958.db2.gz IKUJGDWEHZXUNZ-SDNWHVSQSA-N 1 1 217.337 3.544 50 30 BHEAMO C[C@H]1CC[N@@H+](CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642777 388647989 /nfs/dbraw/zinc/64/79/89/388647989.db2.gz PGNDDXXMKVKLAB-UONOGXRCSA-N 1 1 246.354 3.746 50 30 BHEAMO C[C@@H]1CC[N@@H+](CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642780 176168278 /nfs/dbraw/zinc/16/82/78/176168278.db2.gz PGNDDXXMKVKLAB-ZIAGYGMSSA-N 1 1 246.354 3.746 50 30 BHEAMO